2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]benzene-1,3-diol

• ChemBase ID: 315138
• Molecular Formular: C16H14FNO4
• Molecular Mass: 303.2850632
• Monoisotopic Mass: 303.09068615
• SMILES: N1(C(=O)c2c(O)cccc2O)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1OC1CN(C1)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C16H14FNO4/c17-11-4-1-2-7-14(11)22-10-8-18(9-10)16(21)15-12(19)5-3-6-13(15)20/h1-7,10,19-20H,8-9H2
• InChIKey: YXRWMMCKSNRPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]benzene-1,3-diol
• IUPAC Traditional name: 2-[3-(2-fluorophenoxy)azetidine-1-carbonyl]benzene-1,3-diol
• Synonyms: 2-{[3-(2-fluorophenoxy)azetidin-1-yl]carbonyl}benzene-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.019513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6377997
• LogD (pH = 7.4): 3.545422
• Log P: 3.6391013
• Molar Refractivity: 77.3614 cm^3
• Polarizability: 29.184301 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -2.33
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3